(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one

C27H21BrN2O3 — CID 71504514

IUPAC(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one
SMILESO=C1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)/C1=C\c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H21BrN2O3/c28-19-13-14-24(30(32)33)18(15-19)16-22-20(10-6-12-25(22)31)26-21-9-4-5-11-23(21)29-27(26)17-7-2-1-3-8-17/h1-5,7-9,11,13-16,20,29H,6,10,12H2/b22-16+
InChIKeyWXTPNRNPLLVTBS-CJLVFECKSA-N
MW501.38 g/mol
LogP7.43
Rot. Bonds4

About (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one

(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one (PubChem CID 71504514) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one
PubChem CID71504514
Molecular FormulaC27H21BrN2O3
Molecular Weight501.38 g/mol
Exact Mass500.07
IUPAC Name(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one
SMILESO=C1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)/C1=C\c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H21BrN2O3/c28-19-13-14-24(30(32)33)18(15-19)16-22-20(10-6-12-25(22)31)26-21-9-4-5-11-23(21)29-27(26)17-7-2-1-3-8-17/h1-5,7-9,11,13-16,20,29H,6,10,12H2/b22-16+
InChIKeyWXTPNRNPLLVTBS-CJLVFECKSA-N
XLogP7.43
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one
CID 71504515
7-fluoro-1-(2-phenyl-1H-indol-3-yl)-1,2,3,4-tetrahydroacridine
CID 71504689
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
6-(5-bromo-2-nitrophenyl)-12-phenylchrysene
CID 87414662
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one
CID 102457353
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
1-(2-phenyl-1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline
CID 71505251
4-nitro-2-phenyl-1H-indole
CID 14960157
4-chloro-2-nitro-1-phenyl-9H-carbazole
CID 150980162
(3S)-3-(2-phenyl-1H-indol-3-yl)-2-prop-2-enyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40640423
(2E)-2-[(3-nitrophenyl)methylidene]-4,9-dihydro-3H-carbazol-1-one
CID 6517331

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one?
The IUPAC name of (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one (CID 71504514) is (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one is O=C1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)/C1=C\c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one?
The InChIKey is WXTPNRNPLLVTBS-CJLVFECKSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c28-19-13-14-24(30(32)33)18(15-19)16-22-20(10-6-12-25(22)31)26-21-9-4-5-11-23(21)29-27(26)17-7-2-1-3-8-17/h1-5,7-9,11,13-16,20,29H,6,10,12H2/b22-16+.
What are the key properties of (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one?
(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one has a molecular weight of 501.38 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one is sourced from PubChem (CID 71504514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).